Task 38681049

Name test_446-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND7786_0
Workunit 31622738
Created 27 Oct 2026, 2:24:33 UTC
Sent 27 Oct 2026, 2:24:34 UTC
Report deadline 1 Nov 2026, 2:24:34 UTC
Received 27 Oct 2026, 2:56:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617663
Run time 30 min 11 sec
CPU time 28 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,394.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.13 MB
Peak swap size 6.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:25:23 (12336): wrapper (7.9.26016): starting
21:25:23 (12336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
21:25:24 (12336): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:25:24 (12336): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'F:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'F:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:55:38 (12336): C:/Windows/system32/cmd.exe exited; CPU time 1708.062500
21:55:38 (12336): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 37412423 bytes.
Dumping objects ->
{3835194} normal block at 0x000001DD58539AD0, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001DD56A05A20, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001DD56A059B0, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000001DD56A05940, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001DD56A05860, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000001DD58545C30, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x000001DD569FF4A0, 8 bytes long.
 Data: <  &#216;V&#221;   > 00 00 D8 56 DD 01 00 00 
{3833959} normal block at 0x000001DD569FF360, 8 bytes long.
 Data: <@DZX&#221;   > 40 44 5A 58 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DD569F6EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DD569F8440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001DD56A06F40, 16 bytes long.
 Data: < e&#160;V&#221;           > 88 65 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DD56A07580, 16 bytes long.
 Data: <`e&#160;V&#221;           > 60 65 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DD56A01510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001DD56A07350, 16 bytes long.
 Data: <8e&#160;V&#221;           > 38 65 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DD56A073F0, 16 bytes long.
 Data: < e&#160;V&#221;           > 10 65 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DD56A069A0, 16 bytes long.
 Data: <&#232;d&#160;V&#221;           > E8 64 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DD56A06EF0, 16 bytes long.
 Data: <&#192;d&#160;V&#221;           > C0 64 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DD56A05470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001DD56A06E50, 16 bytes long.
 Data: <h&#206;&#158;V&#221;           > 68 CE 9E 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DD56A01030, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001DD56A06CC0, 16 bytes long.
 Data: <@&#206;&#158;V&#221;           > 40 CE 9E 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DD56A06D60, 16 bytes long.
 Data: < &#206;&#158;V&#221;           > 18 CE 9E 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DD56A06900, 16 bytes long.
 Data: <&#240;&#205;&#158;V&#221;           > F0 CD 9E 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DD56A07030, 16 bytes long.
 Data: <&#200;&#205;&#158;V&#221;           > C8 CD 9E 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DD56A06FE0, 16 bytes long.
 Data: <&#160;&#205;&#158;V&#221;           > A0 CD 9E 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DD56A075D0, 16 bytes long.
 Data: <x&#205;&#158;V&#221;           > 78 CD 9E 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DD56A00CD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001DD56A073A0, 16 bytes long.
 Data: <P&#205;&#158;V&#221;           > 50 CD 9E 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DD569ECD50, 320 bytes long.
 Data: <&#160;s&#160;V&#221;   &#208; &#160;V&#221;   > A0 73 A0 56 DD 01 00 00 D0 0C A0 56 DD 01 00 00 
{275} normal block at 0x000001DD56A06D10, 16 bytes long.
 Data: <&#160;d&#160;V&#221;           > A0 64 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DD56A06F90, 16 bytes long.
 Data: <xd&#160;V&#221;           > 78 64 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DD56A01690, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001DD56A06770, 16 bytes long.
 Data: <Pd&#160;V&#221;           > 50 64 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DD56A01630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001DD56A06EA0, 16 bytes long.
 Data: < c&#160;V&#221;           > 98 63 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DD56A06720, 16 bytes long.
 Data: <pc&#160;V&#221;           > 70 63 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DD56A06B30, 16 bytes long.
 Data: <Hc&#160;V&#221;           > 48 63 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DD56A07530, 16 bytes long.
 Data: < c&#160;V&#221;           > 20 63 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DD56A068B0, 16 bytes long.
 Data: <&#248;b&#160;V&#221;           > F8 62 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DD569FF0E0, 16 bytes long.
 Data: <&#208;b&#160;V&#221;           > D0 62 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DD569FEFA0, 16 bytes long.
 Data: <&#208;X&#160;V&#221;           > D0 58 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DD56A058D0, 40 bytes long.
 Data: <&#160;&#239;&#159;V&#221;   0\TX&#221;   > A0 EF 9F 56 DD 01 00 00 30 5C 54 58 DD 01 00 00 
{261} normal block at 0x000001DD569FEA00, 16 bytes long.
 Data: <&#176;b&#160;V&#221;           > B0 62 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DD569FF590, 16 bytes long.
 Data: < b&#160;V&#221;           > 88 62 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DD56A01210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001DD569FF950, 16 bytes long.
 Data: <`b&#160;V&#221;           > 60 62 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DD56A06260, 992 bytes long.
 Data: <P&#249;&#159;V&#221;     &#160;V&#221;   > 50 F9 9F 56 DD 01 00 00 10 12 A0 56 DD 01 00 00 
{93} normal block at 0x000001DD56A00C10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001DD569FF1D0, 16 bytes long.
 Data: <&#240;W&#160;V&#221;           > F0 57 A0 56 DD 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001DD56A057F0, 40 bytes long.
 Data: <&#208;&#241;&#159;V&#221;     &#160;V&#221;   > D0 F1 9F 56 DD 01 00 00 10 0C A0 56 DD 01 00 00 
{70} normal block at 0x000001DD569FF540, 16 bytes long.
 Data: < &#234;nz&#246;           > 80 EA 6E 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DD569FED20, 16 bytes long.
 Data: <@&#233;nz&#246;           > 40 E9 6E 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DD569FF130, 16 bytes long.
 Data: <&#248;Wkz&#246;           > F8 57 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DD569FEC30, 16 bytes long.
 Data: <&#216;Wkz&#246;           > D8 57 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DD569FF720, 16 bytes long.
 Data: <P kz&#246;           > 50 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DD569FF450, 16 bytes long.
 Data: <0 kz&#246;           > 30 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DD569FEDC0, 16 bytes long.
 Data: <&#224; kz&#246;           > E0 02 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DD569FEBE0, 16 bytes long.
 Data: <  kz&#246;           > 10 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DD569FEE60, 16 bytes long.
 Data: <p kz&#246;           > 70 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DD569FEF50, 16 bytes long.
 Data: < &#192;iz&#246;           > 18 C0 69 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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